N-ethyl-4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 407350
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)CSc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O2S/c1-2-24(13-15-8-10-21-11-9-15)20(26)17-12-22-18(23-19(17)25)14-27-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,22,23,25)
• InChIKey: JVWNCJLAHMZMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-[(phenylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-[(phenylthio)methyl]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.614305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5294538
• LogD (pH = 7.4): 3.6380575
• Log P: 3.6399727
• 摩尔折射率: 108.1226 cm^3
• 极化性: 40.680737 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.09
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7